1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone

C16H16F3N3O2S — CID 11574270

IUPAC1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone
SMILESO=C(c1nsc2cc(OC(F)(F)F)ccc12)N1CCN2CCC1CC2
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)24-11-1-2-12-13(9-11)25-20-14(12)15(23)22-8-7-21-5-3-10(22)4-6-21/h1-2,9-10H,3-8H2
InChIKeyCOMJGIONTGURMB-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.12
Rot. Bonds2

About 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone

1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone (PubChem CID 11574270) has the molecular formula C16H16F3N3O2S and a molecular weight of 371.38 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone
PubChem CID11574270
Molecular FormulaC16H16F3N3O2S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone
SMILESO=C(c1nsc2cc(OC(F)(F)F)ccc12)N1CCN2CCC1CC2
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)24-11-1-2-12-13(9-11)25-20-14(12)15(23)22-8-7-21-5-3-10(22)4-6-21/h1-2,9-10H,3-8H2
InChIKeyCOMJGIONTGURMB-UHFFFAOYSA-N
XLogP3.12
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone?
The IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone (CID 11574270) is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone.
What is the SMILES notation for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone?
The canonical SMILES for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone is O=C(c1nsc2cc(OC(F)(F)F)ccc12)N1CCN2CCC1CC2.
What is the InChIKey of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone?
The InChIKey is COMJGIONTGURMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2S/c17-16(18,19)24-11-1-2-12-13(9-11)25-20-14(12)15(23)22-8-7-21-5-3-10(22)4-6-21/h1-2,9-10H,3-8H2.
What are the key properties of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone?
1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone has a molecular weight of 371.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1,2-benzothiazol-3-yl]methanone is sourced from PubChem (CID 11574270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).